{"id":11311,"date":"2018-03-09T08:56:34","date_gmt":"2018-03-09T08:56:34","guid":{"rendered":"https:\/\/www.deberes.net\/tesis\/sin-categoria\/ab-initio-study-of-the-o1d-o3p-n2o-and-n2d-reactions-of-interest-in-atmospheric-chemistry-and-combustion-processes\/"},"modified":"2018-03-09T08:56:34","modified_gmt":"2018-03-09T08:56:34","slug":"ab-initio-study-of-the-o1d-o3p-n2o-and-n2d-reactions-of-interest-in-atmospheric-chemistry-and-combustion-processes","status":"publish","type":"post","link":"https:\/\/www.deberes.net\/tesis\/ciencias-de-la-tierra-y-del-espacio\/ab-initio-study-of-the-o1d-o3p-n2o-and-n2d-reactions-of-interest-in-atmospheric-chemistry-and-combustion-processes\/","title":{"rendered":"Ab initio study of the o(1d), o(3p) + n2o and n(2d) + reactions of interest in atmospheric chemistry and combustion processes"},"content":{"rendered":"<h2>Tesis doctoral de <strong> Rosendo Valero Montero <\/strong><\/h2>\n<p>El presente trabajo de tesis se ha centrado en el estudio de reacciones tri- y tetraat\u00f3micas de inter\u00e9s en qu\u00edmica atmosf\u00e9rica y en procesos de combusti\u00f3n. Se ha considerado la reacci\u00f3n triat\u00f3mica n(2d) + no as\u00ed como las reacciones que implican el primer y segundo estado electr\u00f3nico del \u00e1tomo de ox\u00edgeno (o(3p) y o(1d), respectivamente) y la mol\u00e9cula de n2o. se han empleado m\u00e9todos ab initio de alto nivel y dft para caracterizar las superficies de energ\u00eda potencial de estas reacciones. El tratamiento ab initio se ha basado en una expansi\u00f3n multiconfiguracional de la funci\u00f3n de onda (m\u00e9todo casscf) mientras que la energ\u00eda de correlaci\u00f3n din\u00e1mica se ha incluido perturbativamente (m\u00e9todo caspt2) o variacionalmente (m\u00e9todo mr-ci). La din\u00e1mica de la reacci\u00f3n triat\u00f3mica se ha estudiado mediante el m\u00e9todo de trayectorias cuasicl\u00e1sicas.  en estas investigaciones se ha hecho un uso intensivo de paquetes de programas comerciales de c\u00e1lculo qu\u00edmico-cu\u00e1ntico (molcas 4.0\/4.1, gaussian 94\/98, gamess 96 y mopac 6.0). As\u00ed mismo, se ha llevado a cabo la modificaci\u00f3n del programa mopac 6.0 para posibilitar la caracterizaci\u00f3n de superficies de energ\u00eda potencial anal\u00edticas para un n\u00famero arbitrario de \u00e1tomos.<\/p>\n<p>&nbsp;<\/p>\n<h3>Datos acad\u00e9micos de la tesis doctoral \u00ab<strong>Ab initio study of the o(1d), o(3p) + n2o and n(2d) + reactions of interest in atmospheric chemistry and combustion processes<\/strong>\u00ab<\/h3>\n<ul>\n<li><strong>T\u00edtulo de la tesis:<\/strong>\u00a0 Ab initio study of the o(1d), o(3p) + n2o and n(2d) + reactions of interest in atmospheric chemistry and combustion processes <\/li>\n<li><strong>Autor:<\/strong>\u00a0 Rosendo Valero Montero <\/li>\n<li><strong>Universidad:<\/strong>\u00a0 Barcelona<\/li>\n<li><strong>Fecha de lectura de la tesis:<\/strong>\u00a0 15\/06\/2001<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h3>Direcci\u00f3n y tribunal<\/h3>\n<ul>\n<li><strong>Director de la tesis<\/strong>\n<ul>\n<li>Miguel Gonzalez Perez<\/li>\n<\/ul>\n<\/li>\n<li><strong>Tribunal<\/strong>\n<ul>\n<li>Presidente del tribunal: Santiago Olivella nello <\/li>\n<li>\u00e1ngels Gonz\u00e1lez lafont (vocal)<\/li>\n<li> Paniagua valle Juan  Carlos (vocal)<\/li>\n<li>judith Mill\u00e1n moneo (vocal)<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Tesis doctoral de Rosendo Valero Montero El presente trabajo de tesis se ha centrado en el estudio de reacciones tri- [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"site-sidebar-layout":"default","site-content-layout":"","ast-site-content-layout":"","site-content-style":"default","site-sidebar-style":"default","ast-global-header-display":"","ast-banner-title-visibility":"","ast-main-header-display":"","ast-hfb-above-header-display":"","ast-hfb-below-header-display":"","ast-hfb-mobile-header-display":"","site-post-title":"","ast-breadcrumbs-content":"","ast-featured-img":"","footer-sml-layout":"","theme-transparent-header-meta":"","adv-header-id-meta":"","stick-header-meta":"","header-above-stick-meta":"","header-main-stick-meta":"","header-below-stick-meta":"","astra-migrate-meta-layouts":"default","ast-page-background-enabled":"default","ast-page-background-meta":{"desktop":{"background-color":"var(--ast-global-color-4)","background-image":"","background-repeat":"repeat","background-position":"center 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